2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride

C13H14Cl3N3OS — CID 6603540

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1Cl
InChIInChI=1S/C13H13Cl2N3OS.ClH/c14-9-4-3-8(6-10(9)15)7-20-13-18-17-12(19-13)11-2-1-5-16-11;/h3-4,6,11,16H,1-2,5,7H2;1H/t11-;/m0./s1
InChIKeyJNANPLPICQNILU-MERQFXBCSA-N
MW366.70 g/mol
LogP4.51
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 6603540) has the molecular formula C13H14Cl3N3OS and a molecular weight of 366.70 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
PubChem CID6603540
Molecular FormulaC13H14Cl3N3OS
Molecular Weight366.70 g/mol
Exact Mass364.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1Cl
InChIInChI=1S/C13H13Cl2N3OS.ClH/c14-9-4-3-8(6-10(9)15)7-20-13-18-17-12(19-13)11-2-1-5-16-11;/h3-4,6,11,16H,1-2,5,7H2;1H/t11-;/m0./s1
InChIKeyJNANPLPICQNILU-MERQFXBCSA-N
XLogP4.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (CID 6603540) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is Cl.Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is JNANPLPICQNILU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS.ClH/c14-9-4-3-8(6-10(9)15)7-20-13-18-17-12(19-13)11-2-1-5-16-11;/h3-4,6,11,16H,1-2,5,7H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 366.70 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 6603540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).